Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 21

Results: 12

Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle‐based explosives.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26788

By:

Wu, Jinting;
Jiang, Yuhe;
Lian, Zeng;
Li, Hongbo;
Zhang, Jianguo

Publication type:

Article

Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26786

By:

Momin, Md. Abdul;
Islam, Md. Aminul;
Majumdar, Abhijit

Publication type:

Article

Challenges in studying steric interactions in highly strained perhalogenated alkanes and silanes.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26785

By:

Simões, Luís H.;
Cormanich, Rodrigo A.

Publication type:

Article

Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium‐doped silicon HoSin0/− (n = 10–18) nanoclusters.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26776

By:

Dong, Xueyan;
Yang, Jucai;
Gilani, Mazhar Amjad

Publication type:

Article

Substituent effects and mechanism studies in CO2 transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26784

By:

Sabet‐Sarvestani, Hossein;
Eshghi, Hossein;
Izadyar, Mohammad

Publication type:

Article

A theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NOX (X = 1, 2).

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26781
Publication type:: Article

Inhibitory effect of Zn2+ on the chain‐initiation process of cumene oxidation.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26780

By:

Chen, Zhicheng;
Li, Yuhang;
Cao, Yonghai;
Zhang, Qiao;
Yu, Hao;
Peng, Feng

Publication type:

Article

Controlling quantum wave packet of electronic motion on field‐dressed Coulomb potential of H2+ by carrier‐envelope phase‐dependent strong field laser pulses.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26783
Publication type:: Article

Computational study of ammonia generation by iron(III) and iron(IV) complexes supported by trigonal bipyramidal iron.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26775

By:

Vyas, Nidhi;
Sen, Asmita;
Kumar, Aditya;
Grover, Abhinav

Publication type:

Article

Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26779

By:

El Hachimi, Abdel Ghafour;
Guillén‐López, Alfredo;
Jaramillo‐Quintero, Oscar A.;
Rincón, Marina E.;
Sevilla‐Camacho, Perla Yazmín;
Muñiz, Jesús

Publication type:

Article

Cover Image, Volume 121, Issue 21.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26320
Publication type:: Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 21, p. 1, doi. 10.1002/qua.26319
Publication type:: Article

Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 21

Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle‐based explosives.

Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study.

Challenges in studying steric interactions in highly strained perhalogenated alkanes and silanes.

Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium‐doped silicon HoSi<sub>n</sub><sup>0</sup><sup>/−</sup> (n = 10–18) nanoclusters.

Substituent effects and mechanism studies in CO<sub>2</sub> transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory.

A theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NO<sub>X</sub> (X = 1, 2).

Inhibitory effect of Zn<sup>2+</sup> on the chain‐initiation process of cumene oxidation.

Controlling quantum wave packet of electronic motion on field‐dressed Coulomb potential of H2+ by carrier‐envelope phase‐dependent strong field laser pulses.

Computational study of ammonia generation by iron(III) and iron(IV) complexes supported by trigonal bipyramidal iron.

Exploring the enhanced performance of Sb<sub>2</sub>S<sub>3</sub>/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach.

Cover Image, Volume 121, Issue 21.

Issue Information.